(2S)-1-[4-[[7-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-methylpiperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide

C30H33F2N9O2 — CID 54673681

IUPAC(2S)-1-[4-[[7-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-methylpiperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide
SMILESCCc1cnc(N2CC[C@@H](n3cc(F)c4c(Nc5ccc(C(=O)N6CCC[C@H]6C(N)=O)cc5F)ncnc43)[C@@H](C)C2)nc1
InChIInChI=1S/C30H33F2N9O2/c1-3-18-12-34-30(35-13-18)39-10-8-23(17(2)14-39)41-15-21(32)25-27(36-16-37-28(25)41)38-22-7-6-19(11-20(22)31)29(43)40-9-4-5-24(40)26(33)42/h6-7,11-13,15-17,23-24H,3-5,8-10,14H2,1-2H3,(H2,33,42)(H,36,37,38)/t17-,23+,24-/m0/s1
InChIKeyKTDUCUARDURNFV-VWMXVWASSA-N
MW589.65 g/mol
LogP3.98
Rot. Bonds7

About (2S)-1-[4-[[7-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-methylpiperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide

(2S)-1-[4-[[7-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-methylpiperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide (PubChem CID 54673681) has the molecular formula C30H33F2N9O2 and a molecular weight of 589.65 g/mol. Its IUPAC name is (2S)-1-[4-[[7-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-methylpiperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[[7-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-methylpiperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide
PubChem CID54673681
Molecular FormulaC30H33F2N9O2
Molecular Weight589.65 g/mol
Exact Mass589.27
IUPAC Name(2S)-1-[4-[[7-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-methylpiperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide
SMILESCCc1cnc(N2CC[C@@H](n3cc(F)c4c(Nc5ccc(C(=O)N6CCC[C@H]6C(N)=O)cc5F)ncnc43)[C@@H](C)C2)nc1
InChIInChI=1S/C30H33F2N9O2/c1-3-18-12-34-30(35-13-18)39-10-8-23(17(2)14-39)41-15-21(32)25-27(36-16-37-28(25)41)38-22-7-6-19(11-20(22)31)29(43)40-9-4-5-24(40)26(33)42/h6-7,11-13,15-17,23-24H,3-5,8-10,14H2,1-2H3,(H2,33,42)(H,36,37,38)/t17-,23+,24-/m0/s1
InChIKeyKTDUCUARDURNFV-VWMXVWASSA-N
XLogP3.98
TPSA135.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.65
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[4-[[7-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-methylpiperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[[7-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-methylpiperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[[7-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-methylpiperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide (CID 54673681) is (2S)-1-[4-[[7-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-methylpiperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[[7-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-methylpiperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[[7-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-methylpiperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide is CCc1cnc(N2CC[C@@H](n3cc(F)c4c(Nc5ccc(C(=O)N6CCC[C@H]6C(N)=O)cc5F)ncnc43)[C@@H](C)C2)nc1.
What is the InChIKey of (2S)-1-[4-[[7-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-methylpiperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide?
The InChIKey is KTDUCUARDURNFV-VWMXVWASSA-N. The full InChI is InChI=1S/C30H33F2N9O2/c1-3-18-12-34-30(35-13-18)39-10-8-23(17(2)14-39)41-15-21(32)25-27(36-16-37-28(25)41)38-22-7-6-19(11-20(22)31)29(43)40-9-4-5-24(40)26(33)42/h6-7,11-13,15-17,23-24H,3-5,8-10,14H2,1-2H3,(H2,33,42)(H,36,37,38)/t17-,23+,24-/m0/s1.
What are the key properties of (2S)-1-[4-[[7-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-methylpiperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide?
(2S)-1-[4-[[7-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-methylpiperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide has a molecular weight of 589.65 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[[7-[(3S,4R)-1-(5-ethylpyrimidin-2-yl)-3-methylpiperidin-4-yl]-5-fluoropyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-fluorobenzoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 54673681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).