N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;trans-(1R,2R)-2-acetyl-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

C71H70F2N12O11 — CID 159470063

About N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;trans-(1R,2R)-2-acetyl-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide

N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;trans-(1R,2R)-2-acetyl-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (PubChem CID 159470063) has the molecular formula C71H70F2N12O11 and a molecular weight of 1305.41 g/mol. Its IUPAC name is N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;trans-(1R,2R)-2-acetyl-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;trans-(1R,2R)-2-acetyl-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
• PubChem CID: 159470063
• Molecular Formula: C71H70F2N12O11
• Molecular Weight: 1305.41 g/mol
• Exact Mass: 1304.53
• IUPAC Name: N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;trans-(1R,2R)-2-acetyl-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
• SMILES: CC(=O)OC1(C(=O)Nc2cccc(-c3ccc(OC4CCOCC4)c(C#N)c3)c2)CC1.CC(=O)[C@@H]1C[C@H]1C(=O)Nc1cc(-c2ccc(OC3CCOCC3)c(C#N)c2)ccn1.N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(Cc2ncn[nH]2)CC1(F)F
• InChI: InChI=1S/C24H23F2N7O2.C24H24N2O5.C23H23N3O4/c25-24(26)13-33(12-22-29-14-30-32-22)8-6-21(24)35-20-4-3-16(9-17(20)11-27)19-10-18(5-7-28-19)31-23(34)15-1-2-15;1-16(27)31-24(9-10-24)23(28)26-20-4-2-3-17(14-20)18-5-6-22(19(13-18)15-25)30-21-7-11-29-12-8-21;1-14(27)19-12-20(19)23(28)26-22-11-16(4-7-25-22)15-2-3-21(17(10-15)13-24)30-18-5-8-29-9-6-18/h3-5,7,9-10,14-15,21H,1-2,6,8,12-13H2,(H,28,31,34)(H,29,30,32);2-6,13-14,21H,7-12H2,1H3,(H,26,28);2-4,7,10-11,18-20H,5-6,8-9,12H2,1H3,(H,25,26,28)/t21-;;19-,20+/m0.0/s1
• InChIKey: LVRNJBNJGRLGJA-IXMGNDAPSA-N
• XLogP: 10.53
• TPSA: 318.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.41
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;trans-(1R,2R)-2-acetyl-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The IUPAC name of N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;trans-(1R,2R)-2-acetyl-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide (CID 159470063) is N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;trans-(1R,2R)-2-acetyl-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide.

What is the SMILES notation for N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;trans-(1R,2R)-2-acetyl-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The canonical SMILES for N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;trans-(1R,2R)-2-acetyl-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is CC(=O)OC1(C(=O)Nc2cccc(-c3ccc(OC4CCOCC4)c(C#N)c3)c2)CC1.CC(=O)[C@@H]1C[C@H]1C(=O)Nc1cc(-c2ccc(OC3CCOCC3)c(C#N)c2)ccn1.N#Cc1cc(-c2cc(NC(=O)C3CC3)ccn2)ccc1O[C@H]1CCN(Cc2ncn[nH]2)CC1(F)F.

What is the InChIKey of N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;trans-(1R,2R)-2-acetyl-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

The InChIKey is LVRNJBNJGRLGJA-IXMGNDAPSA-N. The full InChI is InChI=1S/C24H23F2N7O2.C24H24N2O5.C23H23N3O4/c25-24(26)13-33(12-22-29-14-30-32-22)8-6-21(24)35-20-4-3-16(9-17(20)11-27)19-10-18(5-7-28-19)31-23(34)15-1-2-15;1-16(27)31-24(9-10-24)23(28)26-20-4-2-3-17(14-20)18-5-6-22(19(13-18)15-25)30-21-7-11-29-12-8-21;1-14(27)19-12-20(19)23(28)26-22-11-16(4-7-25-22)15-2-3-21(17(10-15)13-24)30-18-5-8-29-9-6-18/h3-5,7,9-10,14-15,21H,1-2,6,8,12-13H2,(H,28,31,34)(H,29,30,32);2-6,13-14,21H,7-12H2,1H3,(H,26,28);2-4,7,10-11,18-20H,5-6,8-9,12H2,1H3,(H,25,26,28)/t21-;;19-,20+/m0.0/s1.

What are the key properties of N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;trans-(1R,2R)-2-acetyl-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide?

N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;trans-(1R,2R)-2-acetyl-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide has a molecular weight of 1305.41 g/mol, XLogP of 10.53, 19 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-cyano-4-[(4S)-3,3-difluoro-1-(1H-1,2,4-triazol-5-ylmethyl)piperidin-4-yl]oxyphenyl]-4-pyridinyl]cyclopropanecarboxamide;[1-[[3-[3-cyano-4-(oxan-4-yloxy)phenyl]phenyl]carbamoyl]cyclopropyl] acetate;trans-(1R,2R)-2-acetyl-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 159470063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).