1-cyano-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropane-1-carboxamide

C26H30N4O3 — CID 163902676

IUPAC1-cyano-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropane-1-carboxamide
SMILESC[C@H](NC(=O)C1(C#N)CC1)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1
InChIInChI=1S/C26H30N4O3/c1-18(29-25(31)26(17-27)10-11-26)20-4-6-22(7-5-20)33-23-9-13-30(15-23)21-8-12-28-24(14-21)32-16-19-2-3-19/h4-8,12,14,18-19,23H,2-3,9-11,13,15-16H2,1H3,(H,29,31)/t18-,23+/m0/s1
InChIKeyQLFJTAKTWXIKCU-FDDCHVKYSA-N
MW446.55 g/mol
LogP4.01
Rot. Bonds9

About 1-cyano-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropane-1-carboxamide

1-cyano-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropane-1-carboxamide (PubChem CID 163902676) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-cyano-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropane-1-carboxamide
PubChem CID163902676
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name1-cyano-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropane-1-carboxamide
SMILESC[C@H](NC(=O)C1(C#N)CC1)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1
InChIInChI=1S/C26H30N4O3/c1-18(29-25(31)26(17-27)10-11-26)20-4-6-22(7-5-20)33-23-9-13-30(15-23)21-8-12-28-24(14-21)32-16-19-2-3-19/h4-8,12,14,18-19,23H,2-3,9-11,13,15-16H2,1H3,(H,29,31)/t18-,23+/m0/s1
InChIKeyQLFJTAKTWXIKCU-FDDCHVKYSA-N
XLogP4.01
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-cyano-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropane-1-carboxamide (CID 163902676) is 1-cyano-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-cyano-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropane-1-carboxamide is C[C@H](NC(=O)C1(C#N)CC1)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1.
What is the InChIKey of 1-cyano-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropane-1-carboxamide?
The InChIKey is QLFJTAKTWXIKCU-FDDCHVKYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-18(29-25(31)26(17-27)10-11-26)20-4-6-22(7-5-20)33-23-9-13-30(15-23)21-8-12-28-24(14-21)32-16-19-2-3-19/h4-8,12,14,18-19,23H,2-3,9-11,13,15-16H2,1H3,(H,29,31)/t18-,23+/m0/s1.
What are the key properties of 1-cyano-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropane-1-carboxamide?
1-cyano-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropane-1-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[(1S)-1-[4-[(3R)-1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 163902676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).