N-[6-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide

C49H63Cl2N11O2 — CID 158063510

IUPACN-[6-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)Nc2ccc(CCC[C@@H]3C[C@@H]3C3CCN(c4ncc(Cl)cn4)CC3)nc2)CC1.CC1(C(=O)Nc2ccc(NCC[C@@H]3C[C@@H]3C3CCN(c4ncc(Cl)cn4)CC3)nc2)CC1
InChIInChI=1S/C25H32ClN5O.C24H31ClN6O/c1-25(9-10-25)23(32)30-21-6-5-20(27-16-21)4-2-3-18-13-22(18)17-7-11-31(12-8-17)24-28-14-19(26)15-29-24;1-24(7-8-24)22(32)30-19-2-3-21(27-15-19)26-9-4-17-12-20(17)16-5-10-31(11-6-16)23-28-13-18(25)14-29-23/h5-6,14-18,22H,2-4,7-13H2,1H3,(H,30,32);2-3,13-17,20H,4-12H2,1H3,(H,26,27)(H,30,32)/t18-,22-;17-,20-/m11/s1
InChIKeyFKYDFRWWNDWRCE-NAXSFDNOSA-N
MW909.02 g/mol
LogP9.76
Rot. Bonds16

About N-[6-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide

N-[6-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 158063510) has the molecular formula C49H63Cl2N11O2 and a molecular weight of 909.02 g/mol. Its IUPAC name is N-[6-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[6-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide
PubChem CID158063510
Molecular FormulaC49H63Cl2N11O2
Molecular Weight909.02 g/mol
Exact Mass907.45
IUPAC NameN-[6-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)Nc2ccc(CCC[C@@H]3C[C@@H]3C3CCN(c4ncc(Cl)cn4)CC3)nc2)CC1.CC1(C(=O)Nc2ccc(NCC[C@@H]3C[C@@H]3C3CCN(c4ncc(Cl)cn4)CC3)nc2)CC1
InChIInChI=1S/C25H32ClN5O.C24H31ClN6O/c1-25(9-10-25)23(32)30-21-6-5-20(27-16-21)4-2-3-18-13-22(18)17-7-11-31(12-8-17)24-28-14-19(26)15-29-24;1-24(7-8-24)22(32)30-19-2-3-21(27-15-19)26-9-4-17-12-20(17)16-5-10-31(11-6-16)23-28-13-18(25)14-29-23/h5-6,14-18,22H,2-4,7-13H2,1H3,(H,30,32);2-3,13-17,20H,4-12H2,1H3,(H,26,27)(H,30,32)/t18-,22-;17-,20-/m11/s1
InChIKeyFKYDFRWWNDWRCE-NAXSFDNOSA-N
XLogP9.76
TPSA154.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.02
LogP ≤ 59.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[6-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[6-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide (CID 158063510) is N-[6-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[6-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[6-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide is CC1(C(=O)Nc2ccc(CCC[C@@H]3C[C@@H]3C3CCN(c4ncc(Cl)cn4)CC3)nc2)CC1.CC1(C(=O)Nc2ccc(NCC[C@@H]3C[C@@H]3C3CCN(c4ncc(Cl)cn4)CC3)nc2)CC1.
What is the InChIKey of N-[6-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is FKYDFRWWNDWRCE-NAXSFDNOSA-N. The full InChI is InChI=1S/C25H32ClN5O.C24H31ClN6O/c1-25(9-10-25)23(32)30-21-6-5-20(27-16-21)4-2-3-18-13-22(18)17-7-11-31(12-8-17)24-28-14-19(26)15-29-24;1-24(7-8-24)22(32)30-19-2-3-21(27-15-19)26-9-4-17-12-20(17)16-5-10-31(11-6-16)23-28-13-18(25)14-29-23/h5-6,14-18,22H,2-4,7-13H2,1H3,(H,30,32);2-3,13-17,20H,4-12H2,1H3,(H,26,27)(H,30,32)/t18-,22-;17-,20-/m11/s1.
What are the key properties of N-[6-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide?
N-[6-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 909.02 g/mol, XLogP of 9.76, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[(1S,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethylamino]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide;N-[6-[3-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]propyl]-3-pyridinyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 158063510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).