2-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide

C30H31ClN8O2 — CID 170672773

IUPAC2-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccc(Cl)cc4)C3)cccc12
InChIInChI=1S/C30H31ClN8O2/c1-18-14-33-30(35-26-13-19(2)38(3)37-26)36-28(18)24-15-32-29-23(24)5-4-6-25(29)34-27(40)17-39-12-11-22(16-39)41-21-9-7-20(31)8-10-21/h4-10,13-15,22,32H,11-12,16-17H2,1-3H3,(H,34,40)(H,33,35,36,37)/t22-/m0/s1
InChIKeyIVLBZKGAWZSSEG-QFIPXVFZSA-N
MW571.09 g/mol
LogP5.46
Rot. Bonds8

About 2-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide

2-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (PubChem CID 170672773) has the molecular formula C30H31ClN8O2 and a molecular weight of 571.09 g/mol. Its IUPAC name is 2-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
PubChem CID170672773
Molecular FormulaC30H31ClN8O2
Molecular Weight571.09 g/mol
Exact Mass570.23
IUPAC Name2-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
SMILESCc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccc(Cl)cc4)C3)cccc12
InChIInChI=1S/C30H31ClN8O2/c1-18-14-33-30(35-26-13-19(2)38(3)37-26)36-28(18)24-15-32-29-23(24)5-4-6-25(29)34-27(40)17-39-12-11-22(16-39)41-21-9-7-20(31)8-10-21/h4-10,13-15,22,32H,11-12,16-17H2,1-3H3,(H,34,40)(H,33,35,36,37)/t22-/m0/s1
InChIKeyIVLBZKGAWZSSEG-QFIPXVFZSA-N
XLogP5.46
TPSA112.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.09
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide with MolForge

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Related Compounds

(2R)-N-(3-{5-chloro-2-[(3-methoxy-1-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl}-1H-indol-7-yl)-2-(4-methylpiperazin-1-yl)propanamide
CID 126715400
US20240025884, Example 230
CID 170672777
US20240025884, Example 80
CID 170672778
US20240025884, Example 202
CID 170672799
US20240025884, Example 234
CID 170672809
US20240025884, Example 227
CID 170672833
US20240025884, Example 98
CID 170672837
US20240025884, Example 117
CID 170672855
US20240025884, Example 51
CID 170672859
US20240025884, Example 237
CID 170672860
US20240025884, Example 86
CID 170672904
US20240025884, Example 99
CID 170672906

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The IUPAC name of 2-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (CID 170672773) is 2-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide.
What is the SMILES notation for 2-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The canonical SMILES for 2-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide is Cc1cnc(Nc2cc(C)n(C)n2)nc1-c1c[nH]c2c(NC(=O)CN3CC[C@H](Oc4ccc(Cl)cc4)C3)cccc12.
What is the InChIKey of 2-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
The InChIKey is IVLBZKGAWZSSEG-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H31ClN8O2/c1-18-14-33-30(35-26-13-19(2)38(3)37-26)36-28(18)24-15-32-29-23(24)5-4-6-25(29)34-27(40)17-39-12-11-22(16-39)41-21-9-7-20(31)8-10-21/h4-10,13-15,22,32H,11-12,16-17H2,1-3H3,(H,34,40)(H,33,35,36,37)/t22-/m0/s1.
What are the key properties of 2-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?
2-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide has a molecular weight of 571.09 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide is sourced from PubChem (CID 170672773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).