N-[(3S)-1-[[5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl]acetamide

C27H26ClF2N5O2 — CID 10075546

IUPACN-[(3S)-1-[[5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(Cc2c[nH]c3ccc(-c4cnc(N)c(OCc5c(F)ccc(F)c5Cl)c4)cc23)C1
InChIInChI=1S/C27H26ClF2N5O2/c1-15(36)34-19-6-7-35(13-19)12-18-11-32-24-5-2-16(8-20(18)24)17-9-25(27(31)33-10-17)37-14-21-22(29)3-4-23(30)26(21)28/h2-5,8-11,19,32H,6-7,12-14H2,1H3,(H2,31,33)(H,34,36)/t19-/m0/s1
InChIKeyYDKHBCIEEMWDHQ-IBGZPJMESA-N
MW525.99 g/mol
LogP5.03
Rot. Bonds7

About N-[(3S)-1-[[5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl]acetamide

N-[(3S)-1-[[5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl]acetamide (PubChem CID 10075546) has the molecular formula C27H26ClF2N5O2 and a molecular weight of 525.99 g/mol. Its IUPAC name is N-[(3S)-1-[[5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[[5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl]acetamide
PubChem CID10075546
Molecular FormulaC27H26ClF2N5O2
Molecular Weight525.99 g/mol
Exact Mass525.17
IUPAC NameN-[(3S)-1-[[5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(Cc2c[nH]c3ccc(-c4cnc(N)c(OCc5c(F)ccc(F)c5Cl)c4)cc23)C1
InChIInChI=1S/C27H26ClF2N5O2/c1-15(36)34-19-6-7-35(13-19)12-18-11-32-24-5-2-16(8-20(18)24)17-9-25(27(31)33-10-17)37-14-21-22(29)3-4-23(30)26(21)28/h2-5,8-11,19,32H,6-7,12-14H2,1H3,(H2,31,33)(H,34,36)/t19-/m0/s1
InChIKeyYDKHBCIEEMWDHQ-IBGZPJMESA-N
XLogP5.03
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.99
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[(3S)-1-[[5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl]acetamide 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 N-[(3S)-1-[[5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-[[5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl]acetamide (CID 10075546) is N-[(3S)-1-[[5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-[[5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-[[5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CCN(Cc2c[nH]c3ccc(-c4cnc(N)c(OCc5c(F)ccc(F)c5Cl)c4)cc23)C1.
What is the InChIKey of N-[(3S)-1-[[5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl]acetamide?
The InChIKey is YDKHBCIEEMWDHQ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H26ClF2N5O2/c1-15(36)34-19-6-7-35(13-19)12-18-11-32-24-5-2-16(8-20(18)24)17-9-25(27(31)33-10-17)37-14-21-22(29)3-4-23(30)26(21)28/h2-5,8-11,19,32H,6-7,12-14H2,1H3,(H2,31,33)(H,34,36)/t19-/m0/s1.
What are the key properties of N-[(3S)-1-[[5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl]acetamide?
N-[(3S)-1-[[5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl]acetamide has a molecular weight of 525.99 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[[5-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]-1H-indol-3-yl]methyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 10075546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).