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

C41H52FN7O5 — CID 175078108

IUPAC4-[1-[2-[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]piperidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCc1c(NC(=O)N2C[C@H](CC(C)C)[C@@H](O)C2)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CCN4CCC(OC5CCN(C(=O)O)CC5)CC4)cc3)cc12
InChIInChI=1S/C41H52FN7O5/c1-25(2)18-29-22-49(23-37(29)50)40(51)46-35-20-30(42)19-33(26(35)3)38-34-21-36(45-39(34)44-24-43-38)28-6-4-27(5-7-28)8-13-47-14-9-31(10-15-47)54-32-11-16-48(17-12-32)41(52)53/h4-7,19-21,24-25,29,31-32,37,50H,8-18,22-23H2,1-3H3,(H,46,51)(H,52,53)(H,43,44,45)/t29-,37-/m0/s1
InChIKeyIFCDAHKLWWEXEX-WLMPYFOXSA-N
MW741.91 g/mol
LogP6.78
Rot. Bonds10

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

4-[1-[2-[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]piperidin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 175078108) has the molecular formula C41H52FN7O5 and a molecular weight of 741.91 g/mol. Its IUPAC name is 4-[1-[2-[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]piperidin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[2-[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]piperidin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID175078108
Molecular FormulaC41H52FN7O5
Molecular Weight741.91 g/mol
Exact Mass741.40
IUPAC Name4-[1-[2-[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]piperidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCc1c(NC(=O)N2C[C@H](CC(C)C)[C@@H](O)C2)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CCN4CCC(OC5CCN(C(=O)O)CC5)CC4)cc3)cc12
InChIInChI=1S/C41H52FN7O5/c1-25(2)18-29-22-49(23-37(29)50)40(51)46-35-20-30(42)19-33(26(35)3)38-34-21-36(45-39(34)44-24-43-38)28-6-4-27(5-7-28)8-13-47-14-9-31(10-15-47)54-32-11-16-48(17-12-32)41(52)53/h4-7,19-21,24-25,29,31-32,37,50H,8-18,22-23H2,1-3H3,(H,46,51)(H,52,53)(H,43,44,45)/t29-,37-/m0/s1
InChIKeyIFCDAHKLWWEXEX-WLMPYFOXSA-N
XLogP6.78
TPSA147.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.91
LogP ≤ 56.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]piperidin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[1-[2-[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]piperidin-4-yl]oxypiperidine-1-carboxylic acid (CID 175078108) is 4-[1-[2-[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]piperidin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[2-[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]piperidin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-[2-[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]piperidin-4-yl]oxypiperidine-1-carboxylic acid is Cc1c(NC(=O)N2C[C@H](CC(C)C)[C@@H](O)C2)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CCN4CCC(OC5CCN(C(=O)O)CC5)CC4)cc3)cc12.
What is the InChIKey of 4-[1-[2-[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]piperidin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is IFCDAHKLWWEXEX-WLMPYFOXSA-N. The full InChI is InChI=1S/C41H52FN7O5/c1-25(2)18-29-22-49(23-37(29)50)40(51)46-35-20-30(42)19-33(26(35)3)38-34-21-36(45-39(34)44-24-43-38)28-6-4-27(5-7-28)8-13-47-14-9-31(10-15-47)54-32-11-16-48(17-12-32)41(52)53/h4-7,19-21,24-25,29,31-32,37,50H,8-18,22-23H2,1-3H3,(H,46,51)(H,52,53)(H,43,44,45)/t29-,37-/m0/s1.
What are the key properties of 4-[1-[2-[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]piperidin-4-yl]oxypiperidine-1-carboxylic acid?
4-[1-[2-[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]piperidin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 741.91 g/mol, XLogP of 6.78, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-[4-[4-[5-fluoro-3-[[(3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]piperidin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 175078108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).