5-chloro-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide

C26H30ClN5O3 — CID 91668786

IUPAC5-chloro-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cnn(C)c1Cl)c1ccc(OC2CCN(c3ccnc(OCC4CC4)c3)C2)cc1
InChIInChI=1S/C26H30ClN5O3/c1-17(30-26(33)23-14-29-31(2)25(23)27)19-5-7-21(8-6-19)35-22-10-12-32(15-22)20-9-11-28-24(13-20)34-16-18-3-4-18/h5-9,11,13-14,17-18,22H,3-4,10,12,15-16H2,1-2H3,(H,30,33)/t17-,22?/m0/s1
InChIKeyMNHUERDNCXYXAW-LBOXEOMUSA-N
MW496.01 g/mol
LogP4.41
Rot. Bonds9

About 5-chloro-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide

5-chloro-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide (PubChem CID 91668786) has the molecular formula C26H30ClN5O3 and a molecular weight of 496.01 g/mol. Its IUPAC name is 5-chloro-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide
PubChem CID91668786
Molecular FormulaC26H30ClN5O3
Molecular Weight496.01 g/mol
Exact Mass495.20
IUPAC Name5-chloro-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide
SMILESC[C@H](NC(=O)c1cnn(C)c1Cl)c1ccc(OC2CCN(c3ccnc(OCC4CC4)c3)C2)cc1
InChIInChI=1S/C26H30ClN5O3/c1-17(30-26(33)23-14-29-31(2)25(23)27)19-5-7-21(8-6-19)35-22-10-12-32(15-22)20-9-11-28-24(13-20)34-16-18-3-4-18/h5-9,11,13-14,17-18,22H,3-4,10,12,15-16H2,1-2H3,(H,30,33)/t17-,22?/m0/s1
InChIKeyMNHUERDNCXYXAW-LBOXEOMUSA-N
XLogP4.41
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-chloro-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide (CID 91668786) is 5-chloro-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide is C[C@H](NC(=O)c1cnn(C)c1Cl)c1ccc(OC2CCN(c3ccnc(OCC4CC4)c3)C2)cc1.
What is the InChIKey of 5-chloro-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is MNHUERDNCXYXAW-LBOXEOMUSA-N. The full InChI is InChI=1S/C26H30ClN5O3/c1-17(30-26(33)23-14-29-31(2)25(23)27)19-5-7-21(8-6-19)35-22-10-12-32(15-22)20-9-11-28-24(13-20)34-16-18-3-4-18/h5-9,11,13-14,17-18,22H,3-4,10,12,15-16H2,1-2H3,(H,30,33)/t17-,22?/m0/s1.
What are the key properties of 5-chloro-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide?
5-chloro-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 496.01 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1S)-1-[4-[1-[2-(cyclopropylmethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 91668786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).