4-[[4-[[4-[4-[5-fluoro-3-[[(3S,4R)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid

C40H51FN8O4 — CID 175072570

IUPAC4-[[4-[[4-[4-[5-fluoro-3-[[(3S,4R)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid
SMILESCc1c(NC(=O)N2C[C@@H](CC(C)C)[C@H](O)C2)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCN(CC5CCN(C(=O)O)CC5)CC4)cc3)cc12
InChIInChI=1S/C40H51FN8O4/c1-25(2)16-30-22-49(23-36(30)50)39(51)45-34-18-31(41)17-32(26(34)3)37-33-19-35(44-38(33)43-24-42-37)29-6-4-27(5-7-29)20-46-12-14-47(15-13-46)21-28-8-10-48(11-9-28)40(52)53/h4-7,17-19,24-25,28,30,36,50H,8-16,20-23H2,1-3H3,(H,45,51)(H,52,53)(H,42,43,44)/t30-,36-/m1/s1
InChIKeyIPFVJWPVJAYVEE-JRYPVQGPSA-N
MW726.90 g/mol
LogP6.12
Rot. Bonds9

About 4-[[4-[[4-[4-[5-fluoro-3-[[(3S,4R)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid

4-[[4-[[4-[4-[5-fluoro-3-[[(3S,4R)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid (PubChem CID 175072570) has the molecular formula C40H51FN8O4 and a molecular weight of 726.90 g/mol. Its IUPAC name is 4-[[4-[[4-[4-[5-fluoro-3-[[(3S,4R)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[[4-[4-[5-fluoro-3-[[(3S,4R)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid
PubChem CID175072570
Molecular FormulaC40H51FN8O4
Molecular Weight726.90 g/mol
Exact Mass726.40
IUPAC Name4-[[4-[[4-[4-[5-fluoro-3-[[(3S,4R)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid
SMILESCc1c(NC(=O)N2C[C@@H](CC(C)C)[C@H](O)C2)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCN(CC5CCN(C(=O)O)CC5)CC4)cc3)cc12
InChIInChI=1S/C40H51FN8O4/c1-25(2)16-30-22-49(23-36(30)50)39(51)45-34-18-31(41)17-32(26(34)3)37-33-19-35(44-38(33)43-24-42-37)29-6-4-27(5-7-29)20-46-12-14-47(15-13-46)21-28-8-10-48(11-9-28)40(52)53/h4-7,17-19,24-25,28,30,36,50H,8-16,20-23H2,1-3H3,(H,45,51)(H,52,53)(H,42,43,44)/t30-,36-/m1/s1
InChIKeyIPFVJWPVJAYVEE-JRYPVQGPSA-N
XLogP6.12
TPSA141.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.90
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[[4-[4-[5-fluoro-3-[[(3S,4R)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[4-[5-fluoro-3-[[(3S,4R)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-[[4-[4-[5-fluoro-3-[[(3S,4R)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid (CID 175072570) is 4-[[4-[[4-[4-[5-fluoro-3-[[(3S,4R)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[[4-[4-[5-fluoro-3-[[(3S,4R)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-[[4-[4-[5-fluoro-3-[[(3S,4R)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid is Cc1c(NC(=O)N2C[C@@H](CC(C)C)[C@H](O)C2)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCN(CC5CCN(C(=O)O)CC5)CC4)cc3)cc12.
What is the InChIKey of 4-[[4-[[4-[4-[5-fluoro-3-[[(3S,4R)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid?
The InChIKey is IPFVJWPVJAYVEE-JRYPVQGPSA-N. The full InChI is InChI=1S/C40H51FN8O4/c1-25(2)16-30-22-49(23-36(30)50)39(51)45-34-18-31(41)17-32(26(34)3)37-33-19-35(44-38(33)43-24-42-37)29-6-4-27(5-7-29)20-46-12-14-47(15-13-46)21-28-8-10-48(11-9-28)40(52)53/h4-7,17-19,24-25,28,30,36,50H,8-16,20-23H2,1-3H3,(H,45,51)(H,52,53)(H,42,43,44)/t30-,36-/m1/s1.
What are the key properties of 4-[[4-[[4-[4-[5-fluoro-3-[[(3S,4R)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid?
4-[[4-[[4-[4-[5-fluoro-3-[[(3S,4R)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid has a molecular weight of 726.90 g/mol, XLogP of 6.12, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[4-[5-fluoro-3-[[(3S,4R)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175072570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).